2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid

C10H18O5S — CID 61129508

IUPAC2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid
SMILESCCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-2-15-5-3-9(10(11)12)8-4-6-16(13,14)7-8/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyGQZBBIZAFKBXBA-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.55
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid

2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid (PubChem CID 61129508) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid
PubChem CID61129508
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid
SMILESCCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-2-15-5-3-9(10(11)12)8-4-6-16(13,14)7-8/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyGQZBBIZAFKBXBA-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
2-(1,1-Dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490510
2-(1,1-Dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
CID 79422442
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
2,2'-(1,1-Dioxidotetrahydrothiophene-3,4-diyl)diacetic acid
CID 3786656
4-Hexoxycarbonylthiolane-3-carboxylic acid
CID 18952978
Diethyl 1,1-dioxothiolane-2,3-dicarboxylate
CID 123598978
(4S)-3-methylsulfonyl-4-propyloxolan-2-one
CID 146281489
2-Methyl-2-(oxan-4-ylmethylsulfonyl)pentanoic acid
CID 150498560
(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane
CID 157237896
methyl 2-[(3R,4R)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382303
methyl 2-[(3R,4S)-4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382304

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid (CID 61129508) is 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid is CCOCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid?
The InChIKey is GQZBBIZAFKBXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-2-15-5-3-9(10(11)12)8-4-6-16(13,14)7-8/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-ethoxybutanoic acid is sourced from PubChem (CID 61129508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).